Scalability strategies for automated reaction mechanism generation.
Agnes JocherNick M. VandewieleKehang HanMengjie LiuConnie W. GaoRyan J. GillisWilliam H. Green Jr.Published in: Comput. Chem. Eng. (2019)
Keyphrases
- search algorithm
- genetic algorithm
- computational model
- fully automated
- selection mechanism
- decision trees
- database
- fault tolerance
- semi automated
- computer assisted
- chemical reaction
- automated analysis
- generation method
- highly scalable
- generation process
- optimal strategy
- computer aided
- computational complexity
- cooperative
- knowledge base
- real time